REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n9o_1_A DATA FIRST_RESID 18 DATA SEQUENCE LRHTFVVADA TLPDCPLVYA SEGFYAMTGY GPDEVLGHNC RFLQGEGTDP DATA SEQUENCE KEVQKIRDAI KKGEACSVRL LNYRKDGTPF WNLLTVTPIK TPDGRVSKFV DATA SEQUENCE GVQVDVTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.920 176.870 0.083 0.000 1.165 18 L CA 0.000 54.891 54.840 0.085 0.000 0.813 18 L CB 0.000 nan 42.059 nan 0.000 0.961 19 R N 1.751 122.263 120.500 0.020 0.000 2.560 19 R HA 0.694 5.034 4.340 -0.000 0.000 0.270 19 R C -0.633 175.677 176.300 0.015 0.000 1.074 19 R CA 0.361 56.406 56.100 -0.091 0.000 1.140 19 R CB 0.584 30.853 30.300 -0.052 0.000 1.073 19 R HN 1.154 nan 8.270 nan 0.000 0.527 20 H N -3.815 115.290 119.070 0.058 0.000 2.961 20 H HA 0.184 4.740 4.556 -0.000 0.000 0.278 20 H C -0.944 174.454 175.328 0.115 0.000 1.338 20 H CA -0.791 55.307 56.048 0.083 0.000 1.373 20 H CB -0.089 29.728 29.762 0.091 0.000 1.915 20 H HN 0.616 nan 8.280 nan 0.000 0.500 21 T N -0.426 114.331 114.554 0.339 0.000 2.897 21 T HA 0.666 5.016 4.350 -0.000 0.000 0.278 21 T C -0.553 174.428 174.700 0.467 0.000 0.981 21 T CA -0.505 61.793 62.100 0.330 0.000 0.973 21 T CB 1.513 70.550 68.868 0.281 0.000 1.092 21 T HN 0.815 nan 8.240 nan 0.000 0.543 22 F N 0.720 120.777 119.950 0.179 0.000 2.628 22 F HA 0.625 5.152 4.527 -0.000 0.000 0.309 22 F C -1.560 174.236 175.800 -0.006 0.000 1.108 22 F CA -0.942 57.132 58.000 0.123 0.000 0.971 22 F CB 1.486 40.591 39.000 0.176 0.000 1.279 22 F HN 0.756 nan 8.300 nan 0.000 0.441 23 V N 2.035 121.348 119.914 -1.002 0.000 3.181 23 V HA 0.915 5.035 4.120 -0.000 0.000 0.308 23 V C -1.937 173.660 176.094 -0.828 0.000 1.214 23 V CA -1.063 60.666 62.300 -0.953 0.000 1.053 23 V CB 1.497 32.907 31.823 -0.690 0.000 1.069 23 V HN 0.823 nan 8.190 nan 0.000 0.441 24 V N 1.376 121.024 119.914 -0.444 0.000 2.525 24 V HA 0.868 4.988 4.120 -0.000 0.000 0.299 24 V C 0.333 176.381 176.094 -0.078 0.000 1.034 24 V CA 0.063 62.254 62.300 -0.181 0.000 0.863 24 V CB 1.314 33.117 31.823 -0.034 0.000 0.999 24 V HN 1.473 nan 8.190 nan 0.000 0.423 25 A N 2.754 125.571 122.820 -0.006 0.000 2.317 25 A HA 0.685 5.004 4.320 -0.000 0.000 0.327 25 A C -0.506 177.125 177.584 0.078 0.000 1.178 25 A CA -0.448 51.610 52.037 0.035 0.000 0.817 25 A CB 0.949 19.982 19.000 0.055 0.000 1.189 25 A HN 0.764 nan 8.150 nan 0.000 0.489 26 D N 2.648 123.081 120.400 0.055 0.000 2.365 26 D HA 0.459 5.099 4.640 -0.000 0.000 0.237 26 D C 1.008 177.354 176.300 0.077 0.000 1.190 26 D CA 0.499 54.531 54.000 0.054 0.000 0.867 26 D CB 1.231 42.048 40.800 0.029 0.000 1.050 26 D HN 0.473 nan 8.370 nan 0.000 0.491 27 A N 2.756 125.637 122.820 0.101 0.000 2.119 27 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 27 A C 1.970 179.595 177.584 0.068 0.000 1.152 27 A CA 1.311 53.424 52.037 0.127 0.000 0.708 27 A CB -0.520 18.571 19.000 0.151 0.000 0.805 27 A HN 0.619 nan 8.150 nan 0.000 0.460 28 T N -1.916 112.661 114.554 0.039 0.000 3.007 28 T HA 0.143 4.493 4.350 -0.000 0.000 0.270 28 T C 0.566 175.281 174.700 0.025 0.000 1.107 28 T CA 0.474 62.589 62.100 0.024 0.000 1.118 28 T CB -0.509 68.366 68.868 0.013 0.000 0.889 28 T HN 0.238 nan 8.240 nan 0.000 0.506 29 L N 2.397 123.638 121.223 0.030 0.000 2.322 29 L HA 0.349 4.689 4.340 -0.000 0.000 0.279 29 L C -0.937 175.952 176.870 0.032 0.000 1.036 29 L CA -2.676 52.178 54.840 0.024 0.000 0.807 29 L CB 1.837 43.905 42.059 0.016 0.000 1.226 29 L HN -0.123 nan 8.230 nan 0.000 0.433 30 P HA -0.244 nan 4.420 nan 0.000 0.215 30 P C 0.591 177.907 177.300 0.028 0.000 1.163 30 P CA 1.468 64.584 63.100 0.027 0.000 0.894 30 P CB 0.318 32.029 31.700 0.020 0.000 0.791 31 D N -2.008 118.407 120.400 0.025 0.000 2.328 31 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 31 D C -0.251 176.063 176.300 0.024 0.000 1.066 31 D CA -0.135 53.880 54.000 0.025 0.000 0.861 31 D CB -0.888 39.931 40.800 0.033 0.000 0.912 31 D HN 0.054 nan 8.370 nan 0.000 0.521 32 C N 1.345 120.664 119.300 0.032 0.000 4.209 32 C HA -0.138 4.322 4.460 -0.000 0.000 0.305 32 C C -2.077 172.931 174.990 0.030 0.000 1.339 32 C CA -0.492 58.549 59.018 0.037 0.000 2.062 32 C CB -2.271 25.470 27.740 0.001 0.000 1.307 32 C HN 0.363 nan 8.230 nan 0.000 0.706 33 P HA 0.370 nan 4.420 nan 0.000 0.274 33 P C -0.080 177.228 177.300 0.014 0.000 1.237 33 P CA 0.052 63.168 63.100 0.027 0.000 0.793 33 P CB 0.678 32.372 31.700 -0.010 0.000 0.977 34 L N 1.833 123.065 121.223 0.015 0.000 2.349 34 L HA 0.153 4.493 4.340 -0.000 0.000 0.275 34 L C 1.539 178.397 176.870 -0.020 0.000 1.115 34 L CA -0.406 54.413 54.840 -0.034 0.000 0.820 34 L CB 1.087 43.094 42.059 -0.088 0.000 1.135 34 L HN 0.256 nan 8.230 nan 0.000 0.445 35 V N 0.275 120.185 119.914 -0.007 0.000 3.477 35 V HA 0.292 4.412 4.120 -0.000 0.000 0.297 35 V C -0.396 175.775 176.094 0.129 0.000 1.433 35 V CA -0.252 62.075 62.300 0.044 0.000 1.052 35 V CB -0.290 31.562 31.823 0.047 0.000 0.895 35 V HN 0.689 nan 8.190 nan 0.000 0.438 36 Y N 0.042 120.278 120.300 -0.106 0.000 2.521 36 Y HA 0.744 5.293 4.550 -0.000 0.000 0.328 36 Y C -1.072 174.662 175.900 -0.275 0.000 1.151 36 Y CA -0.428 57.610 58.100 -0.104 0.000 1.054 36 Y CB 1.467 39.897 38.460 -0.050 0.000 1.338 36 Y HN 0.252 nan 8.280 nan 0.000 0.453 37 A N 3.305 125.457 122.820 -1.113 0.000 2.488 37 A HA 0.685 5.004 4.320 -0.000 0.000 0.298 37 A C -0.801 176.190 177.584 -0.988 0.000 1.044 37 A CA -0.253 51.145 52.037 -1.065 0.000 0.693 37 A CB 0.972 19.238 19.000 -1.223 0.000 1.272 37 A HN 1.135 nan 8.150 nan 0.000 0.402 38 S N 0.910 116.341 115.700 -0.449 0.000 2.596 38 S HA 0.211 4.681 4.470 -0.000 0.000 0.260 38 S C 0.893 175.413 174.600 -0.132 0.000 1.336 38 S CA 0.412 58.548 58.200 -0.106 0.000 0.993 38 S CB 0.399 63.713 63.200 0.189 0.000 0.923 38 S HN 0.898 nan 8.310 nan 0.000 0.567 39 E N 0.569 120.796 120.200 0.045 0.000 2.265 39 E HA -0.011 4.339 4.350 -0.000 0.000 0.196 39 E C 1.801 178.468 176.600 0.112 0.000 0.996 39 E CA 0.947 57.431 56.400 0.140 0.000 0.832 39 E CB -0.896 28.887 29.700 0.139 0.000 0.756 39 E HN 0.761 nan 8.360 nan 0.000 0.491 40 G N 0.676 109.520 108.800 0.072 0.000 2.403 40 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 40 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 40 G C 1.272 176.208 174.900 0.060 0.000 1.154 40 G CA 0.498 45.633 45.100 0.059 0.000 0.784 40 G HN 0.336 nan 8.290 nan 0.000 0.538 41 F N 0.648 120.525 119.950 -0.122 0.000 2.095 41 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 41 F C 2.512 178.279 175.800 -0.056 0.000 1.104 41 F CA 1.499 59.411 58.000 -0.147 0.000 1.232 41 F CB -0.165 38.642 39.000 -0.321 0.000 0.987 41 F HN 0.244 nan 8.300 nan 0.000 0.475 42 Y N -0.185 120.288 120.300 0.290 0.000 2.181 42 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 42 Y C 2.636 178.551 175.900 0.025 0.000 1.146 42 Y CA 0.658 58.870 58.100 0.186 0.000 1.164 42 Y CB -0.873 37.692 38.460 0.176 0.000 0.982 42 Y HN 0.181 nan 8.280 nan 0.000 0.515 43 A N 0.298 123.211 122.820 0.156 0.000 1.873 43 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 43 A C 2.288 179.827 177.584 -0.075 0.000 1.186 43 A CA 1.770 53.829 52.037 0.037 0.000 0.616 43 A CB -0.852 18.165 19.000 0.028 0.000 0.823 43 A HN 0.548 nan 8.150 nan 0.000 0.442 44 M N 0.378 119.894 119.600 -0.140 0.000 2.065 44 M HA -0.178 4.302 4.480 -0.000 0.000 0.259 44 M C 2.290 178.354 176.300 -0.394 0.000 1.071 44 M CA 2.732 57.852 55.300 -0.301 0.000 1.109 44 M CB -0.507 31.903 32.600 -0.317 0.000 1.313 44 M HN 0.567 nan 8.290 nan 0.000 0.408 45 T N -2.866 111.493 114.554 -0.324 0.000 2.951 45 T HA 0.175 4.524 4.350 -0.000 0.000 0.268 45 T C 1.577 176.245 174.700 -0.053 0.000 1.073 45 T CA 1.168 63.184 62.100 -0.140 0.000 1.134 45 T CB -0.493 68.290 68.868 -0.142 0.000 0.884 45 T HN 0.809 nan 8.240 nan 0.000 0.479 46 G N 0.053 108.808 108.800 -0.075 0.000 2.175 46 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 46 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 46 G C -0.102 174.694 174.900 -0.172 0.000 0.982 46 G CA 0.108 45.118 45.100 -0.150 0.000 0.641 46 G HN 0.650 nan 8.290 nan 0.000 0.527 47 Y N 0.535 120.906 120.300 0.118 0.000 2.419 47 Y HA 0.594 5.144 4.550 -0.000 0.000 0.328 47 Y C 1.136 177.134 175.900 0.162 0.000 1.162 47 Y CA -0.046 58.143 58.100 0.148 0.000 1.174 47 Y CB 1.674 40.275 38.460 0.235 0.000 1.228 47 Y HN 0.267 nan 8.280 nan 0.000 0.473 48 G N 1.271 110.188 108.800 0.195 0.000 2.434 48 G HA2 0.326 4.286 3.960 -0.000 0.000 0.330 48 G HA3 0.326 4.286 3.960 -0.000 0.000 0.330 48 G C -1.983 172.807 174.900 -0.182 0.000 1.155 48 G CA -1.780 43.254 45.100 -0.110 0.000 0.917 48 G HN 0.410 nan 8.290 nan 0.000 0.493 49 P HA -0.136 nan 4.420 nan 0.000 0.219 49 P C 0.530 177.813 177.300 -0.028 0.000 1.144 49 P CA 1.093 64.037 63.100 -0.258 0.000 0.806 49 P CB 0.433 31.929 31.700 -0.341 0.000 0.771 50 D N -0.375 119.996 120.400 -0.048 0.000 2.317 50 D HA -0.062 4.578 4.640 -0.000 0.000 0.211 50 D C 1.625 177.947 176.300 0.036 0.000 0.966 50 D CA 0.807 54.806 54.000 -0.001 0.000 0.876 50 D CB -0.094 40.697 40.800 -0.015 0.000 0.927 50 D HN 0.358 nan 8.370 nan 0.000 0.519 51 E N -0.753 119.470 120.200 0.039 0.000 2.489 51 E HA 0.036 4.386 4.350 -0.000 0.000 0.204 51 E C 1.658 178.202 176.600 -0.093 0.000 1.006 51 E CA 0.068 56.453 56.400 -0.026 0.000 0.936 51 E CB 1.082 30.793 29.700 0.019 0.000 1.002 51 E HN 0.223 nan 8.360 nan 0.000 0.488 52 V N -2.125 117.861 119.914 0.119 0.000 3.219 52 V HA 0.228 4.348 4.120 -0.000 0.000 0.240 52 V C 0.683 176.929 176.094 0.253 0.000 1.222 52 V CA -0.260 62.163 62.300 0.206 0.000 1.181 52 V CB -0.090 32.018 31.823 0.475 0.000 0.941 52 V HN 0.000 nan 8.190 nan 0.000 0.471 53 L N 3.241 124.562 121.223 0.163 0.000 2.513 53 L HA 0.502 4.842 4.340 -0.000 0.000 0.272 53 L C 1.418 178.217 176.870 -0.119 0.000 1.187 53 L CA 1.277 56.146 54.840 0.049 0.000 0.895 53 L CB 0.067 42.155 42.059 0.049 0.000 1.147 53 L HN 0.674 nan 8.230 nan 0.000 0.483 54 G N 1.654 110.358 108.800 -0.159 0.000 2.132 54 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.228 54 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.228 54 G C 0.002 174.598 174.900 -0.506 0.000 1.000 54 G CA -0.493 44.418 45.100 -0.314 0.000 0.693 54 G HN 0.701 nan 8.290 nan 0.000 0.515 55 H N -0.781 118.309 119.070 0.034 0.000 2.949 55 H HA 0.490 5.046 4.556 -0.000 0.000 0.356 55 H C -0.637 174.774 175.328 0.137 0.000 1.212 55 H CA -0.832 55.256 56.048 0.067 0.000 1.136 55 H CB 1.490 31.262 29.762 0.015 0.000 1.869 55 H HN 0.160 nan 8.280 nan 0.000 0.556 56 N N 1.082 119.978 118.700 0.326 0.000 2.419 56 N HA 0.049 4.789 4.740 -0.000 0.000 0.277 56 N C 0.563 176.202 175.510 0.215 0.000 1.006 56 N CA -0.377 52.789 53.050 0.194 0.000 0.923 56 N CB 0.830 39.386 38.487 0.114 0.000 1.140 56 N HN 0.600 nan 8.380 nan 0.000 0.488 57 C N 3.336 122.631 119.300 -0.007 0.000 2.498 57 C HA 0.069 4.529 4.460 -0.000 0.000 0.316 57 C C 1.808 176.495 174.990 -0.505 0.000 1.454 57 C CA -0.547 58.175 59.018 -0.494 0.000 1.577 57 C CB -2.278 25.298 27.740 -0.273 0.000 1.559 57 C HN 0.739 nan 8.230 nan 0.000 0.605 58 R N 0.903 121.278 120.500 -0.208 0.000 2.307 58 R HA 0.038 4.378 4.340 -0.000 0.000 0.199 58 R C 1.424 177.645 176.300 -0.131 0.000 1.000 58 R CA 0.809 56.826 56.100 -0.138 0.000 1.023 58 R CB -0.784 29.494 30.300 -0.037 0.000 0.908 58 R HN 0.611 nan 8.270 nan 0.000 0.473 59 F N -0.903 119.018 119.950 -0.048 0.000 2.748 59 F HA 0.287 4.814 4.527 0.000 0.000 0.299 59 F C 1.132 176.903 175.800 -0.048 0.000 1.154 59 F CA -0.052 57.898 58.000 -0.084 0.000 1.446 59 F CB -0.041 38.852 39.000 -0.178 0.000 1.112 59 F HN -0.100 nan 8.300 nan 0.000 0.584 60 L N 0.142 121.088 121.223 -0.462 0.000 2.592 60 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 60 L C 0.746 177.578 176.870 -0.063 0.000 1.127 60 L CA 0.094 54.816 54.840 -0.198 0.000 0.884 60 L CB -0.341 41.526 42.059 -0.320 0.000 1.065 60 L HN 0.219 nan 8.230 nan 0.000 0.457 61 Q N -0.606 119.150 119.800 -0.074 0.000 2.256 61 Q HA 0.587 4.927 4.340 -0.000 0.000 0.232 61 Q C 0.193 176.206 176.000 0.022 0.000 0.965 61 Q CA -0.007 55.786 55.803 -0.017 0.000 0.908 61 Q CB 1.748 30.451 28.738 -0.057 0.000 1.209 61 Q HN 0.161 nan 8.270 nan 0.000 0.489 62 G N -0.463 108.364 108.800 0.045 0.000 2.578 62 G HA2 0.021 3.981 3.960 -0.000 0.000 0.302 62 G HA3 0.021 3.981 3.960 -0.000 0.000 0.302 62 G C -0.088 174.766 174.900 -0.077 0.000 1.243 62 G CA -0.286 44.717 45.100 -0.160 0.000 0.843 62 G HN 0.682 nan 8.290 nan 0.000 0.486 63 E N -0.564 119.515 120.200 -0.201 0.000 2.045 63 E HA -0.188 4.162 4.350 -0.000 0.000 0.212 63 E C 2.352 178.978 176.600 0.044 0.000 1.039 63 E CA 2.459 58.819 56.400 -0.066 0.000 0.860 63 E CB -0.843 28.802 29.700 -0.092 0.000 0.776 63 E HN 0.578 nan 8.360 nan 0.000 0.467 64 G N -0.008 108.887 108.800 0.158 0.000 2.479 64 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 64 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 64 G C 0.602 175.512 174.900 0.016 0.000 1.115 64 G CA 0.948 46.094 45.100 0.075 0.000 0.757 64 G HN 0.289 nan 8.290 nan 0.000 0.560 65 T N 1.332 115.908 114.554 0.036 0.000 2.871 65 T HA 0.160 4.510 4.350 -0.000 0.000 0.296 65 T C -0.057 174.649 174.700 0.011 0.000 0.998 65 T CA 0.134 62.225 62.100 -0.015 0.000 1.162 65 T CB 1.118 69.980 68.868 -0.010 0.000 0.947 65 T HN 0.215 nan 8.240 nan 0.000 0.536 66 D N 5.030 125.448 120.400 0.030 0.000 2.352 66 D HA 0.143 4.783 4.640 -0.000 0.000 0.245 66 D C -0.849 175.464 176.300 0.021 0.000 1.224 66 D CA -2.346 51.679 54.000 0.041 0.000 0.879 66 D CB 0.995 41.838 40.800 0.072 0.000 1.057 66 D HN 0.157 nan 8.370 nan 0.000 0.491 67 P HA -0.220 nan 4.420 nan 0.000 0.220 67 P C 1.147 178.448 177.300 0.003 0.000 1.144 67 P CA 0.820 63.921 63.100 0.002 0.000 0.800 67 P CB 0.356 32.056 31.700 0.000 0.000 0.772 68 K N 0.348 120.754 120.400 0.009 0.000 2.062 68 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 68 K C 1.987 178.591 176.600 0.007 0.000 1.051 68 K CA 1.005 57.297 56.287 0.008 0.000 0.941 68 K CB -0.092 32.414 32.500 0.012 0.000 0.719 68 K HN -0.022 nan 8.250 nan 0.000 0.440 69 E N 0.711 120.919 120.200 0.014 0.000 2.077 69 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 69 E C 2.152 178.752 176.600 -0.001 0.000 0.989 69 E CA 0.876 57.285 56.400 0.014 0.000 0.800 69 E CB -0.264 29.455 29.700 0.032 0.000 0.746 69 E HN 0.072 nan 8.360 nan 0.000 0.452 70 V N 1.598 121.508 119.914 -0.007 0.000 2.255 70 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 70 V C 2.630 178.709 176.094 -0.025 0.000 1.051 70 V CA 1.978 64.264 62.300 -0.023 0.000 1.018 70 V CB -0.596 31.212 31.823 -0.025 0.000 0.641 70 V HN 0.322 nan 8.190 nan 0.000 0.445 71 Q N -0.303 119.487 119.800 -0.016 0.000 2.376 71 Q HA -0.257 4.083 4.340 -0.000 0.000 0.211 71 Q C 2.160 178.150 176.000 -0.016 0.000 0.986 71 Q CA 1.458 57.252 55.803 -0.015 0.000 0.886 71 Q CB 0.015 28.748 28.738 -0.008 0.000 0.927 71 Q HN 0.652 nan 8.270 nan 0.000 0.457 72 K N -0.338 120.053 120.400 -0.015 0.000 2.137 72 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 72 K C 2.069 178.653 176.600 -0.026 0.000 1.052 72 K CA 0.730 57.009 56.287 -0.013 0.000 0.961 72 K CB 0.119 32.616 32.500 -0.005 0.000 0.741 72 K HN 0.239 nan 8.250 nan 0.000 0.452 73 I N 1.018 121.563 120.570 -0.042 0.000 2.252 73 I HA -0.245 3.924 4.170 -0.000 0.000 0.245 73 I C 2.730 178.788 176.117 -0.098 0.000 1.102 73 I CA 0.979 62.235 61.300 -0.075 0.000 1.385 73 I CB -0.303 37.642 38.000 -0.092 0.000 1.064 73 I HN 0.163 nan 8.210 nan 0.000 0.414 74 R N 1.298 121.750 120.500 -0.079 0.000 2.115 74 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 74 R C 1.960 178.229 176.300 -0.052 0.000 1.133 74 R CA 2.491 58.546 56.100 -0.075 0.000 0.935 74 R CB -0.318 29.954 30.300 -0.047 0.000 0.853 74 R HN 0.300 nan 8.270 nan 0.000 0.433 75 D N 0.087 120.470 120.400 -0.028 0.000 2.104 75 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 75 D C 1.793 178.097 176.300 0.005 0.000 0.994 75 D CA 1.640 55.636 54.000 -0.007 0.000 0.830 75 D CB -0.475 40.324 40.800 -0.001 0.000 0.959 75 D HN 0.433 nan 8.370 nan 0.000 0.452 76 A N 0.904 123.723 122.820 -0.002 0.000 1.892 76 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 76 A C 2.438 180.061 177.584 0.065 0.000 1.188 76 A CA 1.315 53.368 52.037 0.028 0.000 0.631 76 A CB -0.847 18.161 19.000 0.013 0.000 0.822 76 A HN 0.226 nan 8.150 nan 0.000 0.447 77 I N -0.601 119.944 120.570 -0.042 0.000 2.113 77 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 77 I C 2.451 178.640 176.117 0.121 0.000 1.070 77 I CA 1.507 62.763 61.300 -0.074 0.000 1.332 77 I CB -0.367 37.415 38.000 -0.364 0.000 1.044 77 I HN 0.205 nan 8.210 nan 0.000 0.402 78 K N 1.390 121.816 120.400 0.044 0.000 2.044 78 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 78 K C 1.924 178.571 176.600 0.078 0.000 1.049 78 K CA 1.691 58.013 56.287 0.057 0.000 0.927 78 K CB -0.539 31.976 32.500 0.026 0.000 0.713 78 K HN 0.406 nan 8.250 nan 0.000 0.443 79 K N -0.373 120.070 120.400 0.073 0.000 2.432 79 K HA 0.021 4.340 4.320 -0.000 0.000 0.196 79 K C 0.687 177.345 176.600 0.097 0.000 1.038 79 K CA 0.518 56.846 56.287 0.068 0.000 0.986 79 K CB 0.041 32.572 32.500 0.051 0.000 0.782 79 K HN 0.375 nan 8.250 nan 0.000 0.485 80 G N 2.670 111.575 108.800 0.175 0.000 2.333 80 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.296 80 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.296 80 G C -0.868 174.122 174.900 0.150 0.000 1.059 80 G CA 0.240 45.471 45.100 0.217 0.000 1.050 80 G HN 0.416 nan 8.290 nan 0.000 0.508 81 E N -0.381 119.932 120.200 0.188 0.000 2.266 81 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 81 E C 0.565 177.267 176.600 0.171 0.000 0.879 81 E CA -0.536 55.939 56.400 0.125 0.000 0.762 81 E CB 1.726 31.474 29.700 0.080 0.000 1.199 81 E HN 0.719 nan 8.360 nan 0.000 0.422 82 A N 1.296 124.194 122.820 0.129 0.000 2.429 82 A HA 0.436 4.756 4.320 -0.000 0.000 0.242 82 A C -0.052 177.589 177.584 0.095 0.000 1.088 82 A CA -0.138 51.981 52.037 0.136 0.000 0.784 82 A CB 0.253 19.305 19.000 0.087 0.000 1.038 82 A HN 0.818 nan 8.150 nan 0.000 0.501 83 C N 0.184 119.533 119.300 0.080 0.000 3.292 83 C HA 0.688 5.148 4.460 -0.000 0.000 0.368 83 C C -0.639 174.372 174.990 0.035 0.000 1.141 83 C CA 0.134 59.180 59.018 0.046 0.000 1.194 83 C CB 0.646 28.405 27.740 0.032 0.000 1.533 83 C HN 1.592 nan 8.230 nan 0.000 0.532 84 S N 2.383 118.098 115.700 0.026 0.000 2.521 84 S HA 0.920 5.390 4.470 -0.000 0.000 0.295 84 S C -0.633 173.978 174.600 0.018 0.000 1.098 84 S CA 0.214 58.428 58.200 0.024 0.000 0.999 84 S CB 1.448 64.663 63.200 0.024 0.000 1.034 84 S HN 2.308 nan 8.310 nan 0.000 0.483 85 V N 2.213 122.140 119.914 0.021 0.000 3.232 85 V HA 0.736 4.856 4.120 -0.000 0.000 0.303 85 V C -1.250 174.868 176.094 0.040 0.000 1.311 85 V CA -1.234 61.080 62.300 0.023 0.000 1.061 85 V CB 1.866 33.698 31.823 0.015 0.000 1.085 85 V HN 0.919 nan 8.190 nan 0.000 0.447 86 R N 1.100 121.633 120.500 0.055 0.000 2.343 86 R HA 0.861 5.201 4.340 -0.000 0.000 0.320 86 R C -1.438 174.957 176.300 0.158 0.000 0.956 86 R CA -0.506 55.657 56.100 0.105 0.000 0.836 86 R CB 1.460 31.806 30.300 0.076 0.000 1.151 86 R HN 0.857 nan 8.270 nan 0.000 0.450 87 L N 3.969 125.279 121.223 0.145 0.000 2.354 87 L HA 0.501 4.840 4.340 -0.000 0.000 0.264 87 L C -1.031 175.782 176.870 -0.095 0.000 1.008 87 L CA -1.339 53.537 54.840 0.060 0.000 0.819 87 L CB 2.007 44.044 42.059 -0.038 0.000 1.339 87 L HN 0.440 nan 8.230 nan 0.000 0.420 88 L N 2.513 123.523 121.223 -0.354 0.000 2.281 88 L HA 0.407 4.746 4.340 -0.000 0.000 0.285 88 L C -0.619 175.792 176.870 -0.766 0.000 1.074 88 L CA 0.480 54.768 54.840 -0.919 0.000 0.817 88 L CB 0.307 41.679 42.059 -1.145 0.000 1.168 88 L HN 0.552 nan 8.230 nan 0.000 0.434 89 N N 3.463 121.513 118.700 -1.083 0.000 2.328 89 N HA 0.494 5.234 4.740 -0.000 0.000 0.299 89 N C -1.773 173.043 175.510 -1.156 0.000 1.179 89 N CA -0.693 51.776 53.050 -0.967 0.000 0.793 89 N CB 1.500 39.397 38.487 -0.984 0.000 1.366 89 N HN 0.403 nan 8.380 nan 0.000 0.493 90 Y N 0.532 120.602 120.300 -0.384 0.000 2.376 90 Y HA 0.399 4.949 4.550 -0.000 0.000 0.340 90 Y C 0.628 176.654 175.900 0.210 0.000 0.965 90 Y CA -0.889 57.166 58.100 -0.075 0.000 1.078 90 Y CB 1.026 39.457 38.460 -0.048 0.000 1.193 90 Y HN 0.208 nan 8.280 nan 0.000 0.452 91 R N 1.112 121.879 120.500 0.446 0.000 2.840 91 R HA 0.087 4.427 4.340 -0.000 0.000 0.282 91 R C 1.488 177.840 176.300 0.087 0.000 1.133 91 R CA -0.524 55.743 56.100 0.279 0.000 1.208 91 R CB 0.509 30.858 30.300 0.081 0.000 1.160 91 R HN 0.704 nan 8.270 nan 0.000 0.576 92 K N 0.942 121.142 120.400 -0.333 0.000 2.211 92 K HA -0.149 4.171 4.320 -0.000 0.000 0.203 92 K C 0.870 177.353 176.600 -0.196 0.000 1.050 92 K CA 1.928 57.845 56.287 -0.616 0.000 0.945 92 K CB 0.002 31.796 32.500 -1.176 0.000 0.732 92 K HN 0.586 nan 8.250 nan 0.000 0.451 93 D N -1.547 118.786 120.400 -0.112 0.000 2.340 93 D HA 0.030 4.670 4.640 -0.000 0.000 0.220 93 D C 1.153 177.462 176.300 0.014 0.000 1.039 93 D CA 0.888 54.860 54.000 -0.047 0.000 0.866 93 D CB 0.400 41.172 40.800 -0.047 0.000 0.913 93 D HN 0.381 nan 8.370 nan 0.000 0.523 94 G N 0.231 109.072 108.800 0.068 0.000 2.279 94 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 94 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 94 G C 0.558 175.585 174.900 0.212 0.000 1.015 94 G CA 0.234 45.411 45.100 0.127 0.000 0.621 94 G HN 0.786 nan 8.290 nan 0.000 0.506 95 T N 2.259 116.892 114.554 0.132 0.000 2.871 95 T HA 0.483 4.833 4.350 -0.000 0.000 0.296 95 T C -1.588 173.186 174.700 0.124 0.000 0.998 95 T CA -0.072 62.094 62.100 0.110 0.000 1.162 95 T CB 1.816 70.720 68.868 0.060 0.000 0.947 95 T HN 0.464 nan 8.240 nan 0.000 0.536 96 P HA 0.590 nan 4.420 nan 0.000 0.278 96 P C -0.830 176.342 177.300 -0.214 0.000 1.266 96 P CA -0.623 62.188 63.100 -0.482 0.000 0.807 96 P CB 0.619 31.840 31.700 -0.799 0.000 1.094 97 F N -3.705 115.907 119.950 -0.564 0.000 2.708 97 F HA 0.499 5.026 4.527 -0.000 0.000 0.309 97 F C -2.074 173.454 175.800 -0.454 0.000 1.120 97 F CA -1.390 56.383 58.000 -0.378 0.000 0.978 97 F CB 0.284 39.174 39.000 -0.183 0.000 1.283 97 F HN 0.155 nan 8.300 nan 0.000 0.439 98 W N 2.682 123.975 121.300 -0.011 0.000 2.311 98 W HA 0.454 5.114 4.660 0.000 0.000 0.310 98 W C 0.118 176.657 176.519 0.035 0.000 1.274 98 W CA -0.072 57.229 57.345 -0.073 0.000 1.215 98 W CB 0.951 30.393 29.460 -0.030 0.000 1.227 98 W HN 0.574 nan 8.180 nan 0.000 0.523 99 N N 4.072 122.858 118.700 0.143 0.000 2.476 99 N HA 0.159 4.899 4.740 -0.000 0.000 0.257 99 N C -1.608 173.991 175.510 0.148 0.000 0.970 99 N CA -0.688 52.455 53.050 0.155 0.000 0.938 99 N CB 1.025 39.531 38.487 0.030 0.000 1.144 99 N HN 0.404 nan 8.380 nan 0.000 0.500 100 L N 5.364 126.678 121.223 0.151 0.000 2.356 100 L HA 0.423 4.763 4.340 -0.000 0.000 0.282 100 L C -1.046 175.878 176.870 0.090 0.000 1.132 100 L CA -0.516 54.388 54.840 0.106 0.000 0.923 100 L CB -0.277 41.837 42.059 0.091 0.000 1.278 100 L HN 0.465 nan 8.230 nan 0.000 0.436 101 L N 4.499 125.765 121.223 0.072 0.000 2.334 101 L HA 0.670 5.010 4.340 -0.000 0.000 0.277 101 L C -0.228 176.669 176.870 0.045 0.000 1.075 101 L CA 0.510 55.386 54.840 0.061 0.000 0.804 101 L CB 1.681 43.765 42.059 0.042 0.000 1.174 101 L HN 0.621 nan 8.230 nan 0.000 0.438 102 T N 4.276 118.858 114.554 0.047 0.000 2.890 102 T HA 0.504 4.854 4.350 -0.000 0.000 0.295 102 T C -0.963 173.773 174.700 0.059 0.000 0.993 102 T CA -0.354 61.772 62.100 0.044 0.000 0.979 102 T CB 1.235 70.124 68.868 0.036 0.000 0.967 102 T HN 0.365 nan 8.240 nan 0.000 0.441 103 V N 3.939 123.891 119.914 0.062 0.000 2.427 103 V HA 0.619 4.739 4.120 -0.000 0.000 0.286 103 V C 0.169 176.374 176.094 0.185 0.000 1.034 103 V CA -0.513 61.849 62.300 0.104 0.000 0.893 103 V CB 1.797 33.634 31.823 0.023 0.000 0.982 103 V HN 0.956 nan 8.190 nan 0.000 0.452 104 T N 7.297 121.998 114.554 0.244 0.000 2.841 104 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 104 T C -2.790 172.001 174.700 0.152 0.000 0.991 104 T CA -1.154 61.062 62.100 0.194 0.000 0.966 104 T CB 2.235 71.169 68.868 0.110 0.000 0.962 104 T HN 0.492 nan 8.240 nan 0.000 0.438 105 P HA 0.458 nan 4.420 nan 0.000 0.281 105 P C -1.081 176.033 177.300 -0.310 0.000 1.249 105 P CA -0.651 62.120 63.100 -0.548 0.000 0.810 105 P CB 0.945 32.338 31.700 -0.511 0.000 1.008 106 I N 1.888 122.240 120.570 -0.363 0.000 2.448 106 I HA 0.321 4.491 4.170 -0.000 0.000 0.281 106 I C 0.230 176.240 176.117 -0.178 0.000 1.027 106 I CA -1.161 60.027 61.300 -0.186 0.000 1.111 106 I CB 0.985 38.911 38.000 -0.122 0.000 1.236 106 I HN 0.236 nan 8.210 nan 0.000 0.452 107 K N 3.308 123.631 120.400 -0.129 0.000 2.110 107 K HA 0.551 4.871 4.320 -0.000 0.000 0.263 107 K C 0.643 177.203 176.600 -0.066 0.000 0.975 107 K CA -0.674 55.553 56.287 -0.100 0.000 0.895 107 K CB 0.921 33.372 32.500 -0.081 0.000 1.060 107 K HN 0.668 nan 8.250 nan 0.000 0.448 108 T N -1.448 113.073 114.554 -0.054 0.000 2.813 108 T HA 0.137 4.487 4.350 -0.000 0.000 0.297 108 T C -1.351 173.331 174.700 -0.031 0.000 1.036 108 T CA -1.370 60.708 62.100 -0.038 0.000 1.044 108 T CB 0.424 69.273 68.868 -0.031 0.000 0.993 108 T HN 0.409 nan 8.240 nan 0.000 0.535 109 P HA -0.073 nan 4.420 nan 0.000 0.221 109 P C 0.328 177.618 177.300 -0.018 0.000 1.145 109 P CA 1.013 64.102 63.100 -0.020 0.000 0.795 109 P CB -0.097 31.593 31.700 -0.016 0.000 0.775 110 D N -1.188 119.201 120.400 -0.018 0.000 2.561 110 D HA 0.212 4.851 4.640 -0.000 0.000 0.232 110 D C 1.514 177.804 176.300 -0.017 0.000 1.198 110 D CA 0.049 54.040 54.000 -0.015 0.000 0.826 110 D CB -0.637 40.156 40.800 -0.012 0.000 0.992 110 D HN 0.223 nan 8.370 nan 0.000 0.490 111 G N 1.218 110.005 108.800 -0.022 0.000 2.435 111 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.245 111 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.245 111 G C 0.554 175.436 174.900 -0.030 0.000 1.073 111 G CA 0.079 45.165 45.100 -0.024 0.000 0.638 111 G HN 0.478 nan 8.290 nan 0.000 0.521 112 R N 0.286 120.769 120.500 -0.027 0.000 2.679 112 R HA 0.429 4.769 4.340 -0.000 0.000 0.268 112 R C 0.372 176.641 176.300 -0.052 0.000 1.044 112 R CA -0.110 55.973 56.100 -0.030 0.000 1.105 112 R CB 0.892 31.180 30.300 -0.021 0.000 0.989 112 R HN 0.126 nan 8.270 nan 0.000 0.447 113 V N 1.796 121.672 119.914 -0.063 0.000 2.583 113 V HA 0.016 4.136 4.120 -0.000 0.000 0.287 113 V C 0.954 176.991 176.094 -0.096 0.000 1.051 113 V CA 0.472 62.698 62.300 -0.123 0.000 1.010 113 V CB 1.559 33.281 31.823 -0.169 0.000 0.988 113 V HN 0.964 nan 8.190 nan 0.000 0.478 114 S N 3.495 119.124 115.700 -0.119 0.000 2.691 114 S HA 0.295 4.765 4.470 -0.000 0.000 0.241 114 S C 0.575 175.140 174.600 -0.060 0.000 1.077 114 S CA 0.151 58.310 58.200 -0.068 0.000 0.900 114 S CB 0.270 63.438 63.200 -0.055 0.000 0.805 114 S HN 0.648 nan 8.310 nan 0.000 0.529 115 K N -0.034 120.300 120.400 -0.110 0.000 2.509 115 K HA 0.484 4.804 4.320 -0.000 0.000 0.266 115 K C -1.934 174.579 176.600 -0.145 0.000 0.987 115 K CA -0.451 55.806 56.287 -0.050 0.000 0.868 115 K CB 1.012 33.504 32.500 -0.012 0.000 1.421 115 K HN 0.237 nan 8.250 nan 0.000 0.444 116 F N 0.296 120.242 119.950 -0.006 0.000 2.520 116 F HA 0.419 4.946 4.527 -0.000 0.000 0.322 116 F C -0.374 175.415 175.800 -0.018 0.000 1.103 116 F CA -0.765 57.231 58.000 -0.007 0.000 0.926 116 F CB 1.933 40.924 39.000 -0.014 0.000 1.154 116 F HN -0.002 nan 8.300 nan 0.000 0.453 117 V N 2.650 122.701 119.914 0.228 0.000 2.495 117 V HA 0.838 4.958 4.120 -0.000 0.000 0.298 117 V C -0.036 176.140 176.094 0.136 0.000 1.031 117 V CA -0.698 61.686 62.300 0.141 0.000 0.871 117 V CB 1.628 33.578 31.823 0.213 0.000 0.988 117 V HN 0.867 nan 8.190 nan 0.000 0.432 118 G N 2.797 111.616 108.800 0.031 0.000 2.566 118 G HA2 0.631 4.591 3.960 -0.000 0.000 0.311 118 G HA3 0.631 4.591 3.960 -0.000 0.000 0.311 118 G C -1.527 173.425 174.900 0.087 0.000 1.322 118 G CA -0.514 44.618 45.100 0.053 0.000 0.969 118 G HN 0.517 nan 8.290 nan 0.000 0.490 119 V N 2.181 122.165 119.914 0.116 0.000 2.357 119 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 119 V C -0.379 175.786 176.094 0.118 0.000 1.018 119 V CA -0.688 61.693 62.300 0.134 0.000 0.841 119 V CB 1.164 32.993 31.823 0.010 0.000 0.991 119 V HN 0.759 nan 8.190 nan 0.000 0.437 120 Q N 3.207 123.118 119.800 0.184 0.000 2.222 120 Q HA 0.751 5.091 4.340 -0.000 0.000 0.252 120 Q C -0.865 175.253 176.000 0.196 0.000 0.926 120 Q CA -0.342 55.572 55.803 0.185 0.000 0.899 120 Q CB 2.241 31.116 28.738 0.228 0.000 1.250 120 Q HN 0.552 nan 8.270 nan 0.000 0.441 121 V N 1.544 121.562 119.914 0.172 0.000 2.612 121 V HA 0.161 4.281 4.120 -0.000 0.000 0.301 121 V C -1.163 175.032 176.094 0.169 0.000 1.059 121 V CA -0.958 61.442 62.300 0.166 0.000 0.886 121 V CB 2.057 33.964 31.823 0.140 0.000 1.007 121 V HN 0.752 nan 8.190 nan 0.000 0.426 122 D N 4.100 124.589 120.400 0.150 0.000 2.416 122 D HA 0.081 4.721 4.640 -0.000 0.000 0.240 122 D C 0.842 177.236 176.300 0.157 0.000 1.250 122 D CA -0.002 54.105 54.000 0.179 0.000 0.967 122 D CB 1.430 42.269 40.800 0.065 0.000 1.059 122 D HN 0.516 nan 8.370 nan 0.000 0.512 123 V N 1.763 121.787 119.914 0.183 0.000 3.337 123 V HA 0.099 4.219 4.120 -0.000 0.000 0.343 123 V C 1.478 177.664 176.094 0.153 0.000 1.302 123 V CA -0.257 62.122 62.300 0.132 0.000 1.268 123 V CB -0.620 31.260 31.823 0.095 0.000 1.185 123 V HN 0.267 nan 8.190 nan 0.000 0.447 124 T N 0.515 115.199 114.554 0.216 0.000 2.996 124 T HA -0.067 4.283 4.350 -0.000 0.000 0.271 124 T C 1.040 175.822 174.700 0.138 0.000 1.126 124 T CA 1.167 63.421 62.100 0.257 0.000 1.103 124 T CB -0.416 68.603 68.868 0.251 0.000 0.870 124 T HN 0.784 nan 8.240 nan 0.000 0.528 125 S N 0.000 115.751 115.700 0.084 0.000 2.498 125 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 125 S CA 0.000 58.227 58.200 0.046 0.000 1.107 125 S CB 0.000 63.211 63.200 0.017 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517